6-(1-{[(1-phenyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 747552
• 分子式: C20H17N7O2
• 平均质量: 387.39468
• 单一同位素质量: 387.14437282
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)Cn1ncc(c1)c1ncc(C(=O)N)cc1
• Canonical SMILES: O=C(Nc1ccnn1c1ccccc1)Cn1ncc(c1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C20H17N7O2/c21-20(29)14-6-7-17(22-10-14)15-11-24-26(12-15)13-19(28)25-18-8-9-23-27(18)16-4-2-1-3-5-16/h1-12H,13H2,(H2,21,29)(H,25,28)
• InChIKey: COKHFJLWBDYGOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[(1-phenyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(1-{[(2-phenylpyrazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)pyridine-3-carboxamide
• 别名: 6-(1-{2-oxo-2-[(1-phenyl-1H-pyrazol-5-yl)amino]ethyl}-1H-pyrazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.663441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1542406
• LogD (pH = 7.4): 1.154539
• Log P: 1.1545441
• 摩尔折射率: 118.624 cm^3
• 极化性: 41.578148 Å^3
• 极化表面积: 120.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.41
• 极化表面积: 120.72 Å^2
• 可自由旋转的化学键: 6